| Generative models for molecular discovery: Recent advances and challenges C Bilodeau, W Jin, T Jaakkola, R Barzilay, KF Jensen Wiley Interdisciplinary Reviews: Computational Molecular Science 12 (5), e1608, 2022 | 206 | 2022 |
| Predicting small molecule transfer free energies by combining molecular dynamics simulations and deep learning WFD Bennett, S He, CL Bilodeau, D Jones, D Sun, H Kim, JE Allen, ... Journal of Chemical Information and Modeling 60 (11), 5375-5381, 2020 | 46 | 2020 |
| Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back BA Koscher, RB Canty, MA McDonald, KP Greenman, CJ McGill, ... Science 382 (6677), eadi1407, 2023 | 40 | 2023 |
| Toward in silico CMC: An industrial collaborative approach to model‐based process development D Roush, D Asthagiri, DK Babi, S Benner, C Bilodeau, G Carta, P Ernst, ... Biotechnology and bioengineering 117 (12), 3986-4000, 2020 | 35 | 2020 |
| Ion solvation and transport in narrow carbon nanotubes: Effects of polarizability, cation− π interaction, and confinement F Aydin, A Moradzadeh, CL Bilodeau, EY Lau, E Schwegler, NR Aluru, ... Journal of Chemical Theory and Computation 17 (3), 1596-1605, 2021 | 29 | 2021 |
| Fast permeation of small ions in carbon nanotubes SF Buchsbaum, ML Jue, AM Sawvel, C Chen, ER Meshot, SJ Park, ... Advanced Science 8 (3), 2001802, 2021 | 23 | 2021 |
| Machine learning for predicting the viscosity of binary liquid mixtures C Bilodeau, A Kazakov, S Mukhopadhyay, J Emerson, T Kalantar, ... Chemical Engineering Journal 464, 142454, 2023 | 16 | 2023 |
| Identification of preferred multimodal ligand‐binding regions on IgG1 FC using nuclear magnetic resonance and molecular dynamics simulations RB Gudhka, CL Bilodeau, SA McCallum, MA McCoy, DJ Roush, ... Biotechnology and Bioengineering 118 (2), 809-822, 2021 | 15 | 2021 |
| Atomistic characterization of gramicidin channel formation D Sun, S He, WFD Bennett, CL Bilodeau, OS Andersen, FC Lightstone, ... Journal of Chemical Theory and Computation 17 (1), 7-12, 2020 | 14 | 2020 |
| Formation of ligand clusters on multimodal chromatographic surfaces CL Bilodeau, EY Lau, D Roush, S Garde, SM Cramer Langmuir 35 (51), 16770-16779, 2019 | 13 | 2019 |
| Generating molecules with optimized aqueous solubility using iterative graph translation C Bilodeau, W Jin, H Xu, JA Emerson, S Mukhopadhyay, TH Kalantar, ... Reaction Chemistry & Engineering 7 (2), 297-309, 2022 | 10 | 2022 |
| Quantifying orthogonality and separability: A method for optimizing resin selection and design CL Bilodeau, NA Vecchiarello, S Altern, SM Cramer Journal of Chromatography A 1628, 461429, 2020 | 10 | 2020 |
| Conformational equilibria of multimodal chromatography ligands in water and bound to protein surfaces CL Bilodeau, EY Lau, SM Cramer, S Garde The Journal of Physical Chemistry B 123 (23), 4833-4843, 2019 | 10 | 2019 |
| Wiley Interdiscip C Bilodeau, W Jin, T Jaakkola, R Barzilay, KF Jensen Rev.: Comput. Mol. Sci 12, e1608, 2022 | 9 | 2022 |
| Probing IgG1 FC–Multimodal Nanoparticle Interactions: A Combined Nuclear Magnetic Resonance and Molecular Dynamics Simulations Approach RB Gudhka, M Vats, CL Bilodeau, SA McCallum, MA McCoy, DJ Roush, ... Langmuir 37 (41), 12188-12203, 2021 | 9 | 2021 |
| Behavior of Water Near Multimodal Chromatography Ligands and Its Consequences for Modulating Protein–Ligand Interactions CL Bilodeau, EY Lau, DJ Roush, MA Snyder, SM Cramer The Journal of Physical Chemistry B 125 (23), 6112-6120, 2021 | 6 | 2021 |
| The role of ligand–ligand interactions in multimodal ligand conformational equilibria and surface pattern formation CL Bilodeau, EY Lau, SM Cramer, S Garde Langmuir 36 (31), 9054-9063, 2020 | 4 | 2020 |
| Effect of Monovalent Cations on the Structure and Dynamics of Multimodal Chromatographic Surfaces SC Lau, CL Bilodeau Langmuir 40 (13), 6694-6702, 2024 | 1 | 2024 |
| The Effects of Ligand Structure on Protein-Multimodal Ligand Interactions C Bilodeau, EY Lau, S Cramer, S Garde Biophysical Journal 116 (3), 477a, 2019 | 1 | 2019 |
| Automated Molecular and Materials Discovery: Integrating Machine Learning, Simulation, and Experiment C Bilodeau, C Coley, Y An 2024 AIChE Annual Meeting, 2024 | | 2024 |
